./iterations/neb0_image01_iter9_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 22:13:00
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.329 0.589 0.618- 39 1.62 99 1.64 51 1.64 94 1.68
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.839 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.352 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.655 0.650- 92 1.62 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.385 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.217 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.561 0.516 0.693- 94 1.60 92 1.63 95 1.66 100 1.68
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.297 0.186 0.552- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.360 0.435 0.594- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.407 0.513- 5 1.59 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.068 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.898 0.229 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.380 0.688 0.565- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.378 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 14 1.62 26 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.188 0.862 0.519- 14 1.63 12 1.63
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.916 0.533 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.926 0.426 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.58 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.100 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.153 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.842 0.717 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.977 0.594- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.68
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.667 0.582 0.647- 24 1.62 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.589 0.679- 31 1.60 10 1.68
95 0.571 0.346 0.689- 30 1.62 31 1.66
96 0.539 0.261 0.580- 110 0.98 30 1.65
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.675- 113 0.98 29 1.62
99 0.172 0.641 0.630- 114 0.98 10 1.64
100 0.612 0.548 0.761- 115 0.99 31 1.68
101 0.359 0.697 0.798- 117 0.96 116 1.00
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.615 0.223 0.557- 96 0.98
111 0.082 0.011 0.620- 45 0.98
112 0.766 0.854 0.694- 97 0.97
113 0.151 0.272 0.677- 98 0.98
114 0.131 0.609 0.666- 99 0.98
115 0.710 0.540 0.773- 100 0.99
116 0.448 0.647 0.803- 101 1.00
117 0.335 0.700 0.759- 101 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.302712270 0.087759100 0.608654050
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.345876420 0.344241470 0.536006020
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.329031260 0.589012910 0.617710300
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.346952970 0.838785680 0.539135320
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814621340 0.120910840 0.616783790
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840019940 0.352280330 0.535873780
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.816945410 0.654863810 0.649919120
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.842809470 0.854754030 0.544445330
0.964929220 0.385490350 0.651298920
0.543504300 0.216820500 0.647839520
0.561269830 0.516223530 0.693354570
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297364890 0.185866060 0.551888780
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360091220 0.435423550 0.594458350
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200128740 0.407339890 0.512944620
0.268303470 0.069554680 0.356021960
0.152433490 0.067574900 0.637961520
0.014977020 0.143995640 0.335854020
0.897749220 0.228576160 0.658664060
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.379719890 0.687725790 0.564900790
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.378080480 0.945169590 0.591019210
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188077920 0.861937750 0.519371340
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.915850430 0.533373850 0.679789830
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.785965890 0.200555200 0.556205180
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926016200 0.426364930 0.585713590
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707191210 0.434706190 0.514302520
0.759774050 0.096805540 0.359557990
0.667723620 0.099501820 0.650455300
0.509230030 0.185260820 0.337651730
0.393444020 0.152915660 0.661470720
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.842390360 0.716898580 0.584845340
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887133800 0.977451780 0.593713210
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694354970 0.905146480 0.518984010
0.777189760 0.621330640 0.359507640
0.667264250 0.581965910 0.646737160
0.521155360 0.680751250 0.333947090
0.417770650 0.588853550 0.679251600
0.570835320 0.346459050 0.689363690
0.538872750 0.261391000 0.579718450
0.826893930 0.776141210 0.698033080
0.120902980 0.367309340 0.674522990
0.171801870 0.641498800 0.630201500
0.612450040 0.547624540 0.760546590
0.358862850 0.696961000 0.798150130
0.104125980 0.111370880 0.107182350
0.200699020 0.297126360 0.072461760
0.096914180 0.611410040 0.109477310
0.211012970 0.787436510 0.070780410
0.593330710 0.083241660 0.107959660
0.690074170 0.263374670 0.071502630
0.593601020 0.582943960 0.108231670
0.695562880 0.761108730 0.070825940
0.615123830 0.223116600 0.557299320
0.082156980 0.010907220 0.619775210
0.765971270 0.854495720 0.694055410
0.150697010 0.271563970 0.676762460
0.130626440 0.609083490 0.665732120
0.709703920 0.539614720 0.772565880
0.447825990 0.647104380 0.802856680
0.334533160 0.699859000 0.758537930
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000
Length of vectors
0.051311944 0.051311944 0.042684551
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051312 0.000000 0.000000 1.000000
0.000000 0.051312 0.000000 1.000000
0.051312 0.051312 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339
number of dos NEDOS = 301 number of ions NIONS = 117
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 276480
max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355
dimension x,y,z NGX = 48 NGY = 48 NGZ = 120
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240
support grid NGXF= 96 NGYF= 96 NGZF= 240
ions per type = 31 70 16
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 15.89 15.89 38.20*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.217E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 560.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.01 128.30
Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530
Thomas-Fermi vector in A = 2.167957
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 59
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05131194 0.00000000 0.00000000 0.250
0.00000000 0.05131194 0.00000000 0.250
0.05131194 0.05131194 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12912588 0.12735742 0.38573624
0.37479503 0.12125597 0.30687198
0.30271227 0.08775910 0.60865405
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34587642 0.34424147 0.53600602
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.32903126 0.58901291 0.61771030
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34695297 0.83878568 0.53913532
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81462134 0.12091084 0.61678379
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84001994 0.35228033 0.53587378
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81694541 0.65486381 0.64991912
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84280947 0.85475403 0.54444533
0.96492922 0.38549035 0.65129892
0.54350430 0.21682050 0.64783952
0.56126983 0.51622353 0.69335457
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29736489 0.18586606 0.55188878
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36009122 0.43542355 0.59445835
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20012874 0.40733989 0.51294462
0.26830347 0.06955468 0.35602196
0.15243349 0.06757490 0.63796152
0.01497702 0.14399564 0.33585402
0.89774922 0.22857616 0.65866406
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.37971989 0.68772579 0.56490079
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37808048 0.94516959 0.59101921
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18807792 0.86193775 0.51937134
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91585043 0.53337385 0.67978983
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78596589 0.20055520 0.55620518
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92601620 0.42636493 0.58571359
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70719121 0.43470619 0.51430252
0.75977405 0.09680554 0.35955799
0.66772362 0.09950182 0.65045530
0.50923003 0.18526082 0.33765173
0.39344402 0.15291566 0.66147072
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84239036 0.71689858 0.58484534
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88713380 0.97745178 0.59371321
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69435497 0.90514648 0.51898401
0.77718976 0.62133064 0.35950764
0.66726425 0.58196591 0.64673716
0.52115536 0.68075125 0.33394709
0.41777065 0.58885355 0.67925160
0.57083532 0.34645905 0.68936369
0.53887275 0.26139100 0.57971845
0.82689393 0.77614121 0.69803308
0.12090298 0.36730934 0.67452299
0.17180187 0.64149880 0.63020150
0.61245004 0.54762454 0.76054659
0.35886285 0.69696100 0.79815013
0.10412598 0.11137088 0.10718235
0.20069902 0.29712636 0.07246176
0.09691418 0.61141004 0.10947731
0.21101297 0.78743651 0.07078041
0.59333071 0.08324166 0.10795966
0.69007417 0.26337467 0.07150263
0.59360102 0.58294396 0.10823167
0.69556288 0.76110873 0.07082594
0.61512383 0.22311660 0.55729932
0.08215698 0.01090722 0.61977521
0.76597127 0.85449572 0.69405541
0.15069701 0.27156397 0.67676246
0.13062644 0.60908349 0.66573212
0.70970392 0.53961472 0.77256588
0.44782599 0.64710438 0.80285668
0.33453316 0.69985900 0.75853793
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94972523 0.85515275 14.25935231
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37033052 3.35439904 12.55737751
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.20618589 5.73953028 14.47151924
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38082076 8.17339608 12.63068975
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93793102 1.17819392 14.44981326
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18542310 3.43273227 12.55427944
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96057750 6.38120252 15.22609717
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21260517 8.32899679 12.75509097
9.40257910 3.75634133 15.25842268
5.29607982 2.11276833 15.17737697
5.46919283 5.03024727 16.24368899
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89761864 1.81113837 12.92947373
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.50884408 4.24290641 13.92678000
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95011848 3.96925024 12.01710242
2.61443487 0.67776306 8.34076855
1.48536071 0.65847145 14.94595834
0.14594088 1.40313959 7.86828051
8.74795568 2.22731925 15.43097083
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.70011212 6.70142017 13.23431494
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68413718 9.21003494 13.84620893
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83269144 8.39899726 12.16766555
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.92433966 5.19736547 15.92589860
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65870314 1.95427405 13.03059697
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02339818 4.15463631 13.72191056
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89109745 4.23591622 12.04891486
7.40348147 0.94330416 8.42360953
6.50651262 0.96957757 15.23865862
4.96210037 1.80524071 7.91039668
3.83384443 1.49005912 15.49672436
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.20852123 6.98568917 13.70156948
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64451563 9.52460293 13.90932310
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76601702 8.82003695 12.15859131
7.57318572 6.05444458 8.42242995
6.50203638 5.67086206 15.15155123
5.07830460 6.63345802 7.82360556
4.07089090 5.73797742 15.91328912
5.56240203 3.37600785 16.15019193
5.25094852 2.54707755 13.58145834
8.05751906 7.56296832 16.35329563
1.17811733 3.57917975 15.80250876
1.67409240 6.25096959 14.76415908
5.96790917 5.33622876 17.81784214
3.49687445 6.79141101 18.69880584
1.01463687 1.08523349 2.51103380
1.95567547 2.89529433 1.69761093
0.94436278 5.95777508 2.56479939
2.05617790 7.67303333 1.65822080
5.78160430 0.81113337 2.52924437
6.72430354 2.56640706 1.67514073
5.78423829 5.68039249 2.53561693
6.77778728 7.41648702 1.65928746
5.99396344 2.17411955 13.05623013
0.80056390 0.10628344 14.51989529
7.46386917 8.32647973 16.26010805
1.46843989 2.64620622 15.85497435
1.27286583 5.93510443 15.59655907
6.91558210 5.25817851 18.09942622
4.36375975 6.30559215 18.80906938
3.25979816 6.81965005 17.77078389
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 1352 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4228857E+04 (-0.2386113E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.57316387
-Hartree energ DENC = -75937.98923882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.60048054
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01735646
eigenvalues EBANDS = -1935.37030381
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.85666172 eV
energy without entropy = 4228.87401818 energy(sigma->0) = 4228.86244721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4659728E+04 (-0.4556409E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.57316387
-Hartree energ DENC = -75937.98923882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.60048054
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01346292
eigenvalues EBANDS = -6595.12957604
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.87179112 eV
energy without entropy = -430.88525404 energy(sigma->0) = -430.87627876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5124867E+03 (-0.5102875E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.57316387
-Hartree energ DENC = -75937.98923882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.60048054
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01227584
eigenvalues EBANDS = -7107.61505593
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.35845809 eV
energy without entropy = -943.37073393 energy(sigma->0) = -943.36255004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1220825E+02 (-0.1216314E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.57316387
-Hartree energ DENC = -75937.98923882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.60048054
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01222645
eigenvalues EBANDS = -7119.82325531
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.56670687 eV
energy without entropy = -955.57893332 energy(sigma->0) = -955.57078235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4023439E+00 (-0.4017996E+00)
number of electron 559.9999705 magnetization
augmentation part 51.8887039 magnetization
Broyden mixing:
rms(total) = 0.81230E+01 rms(broyden)= 0.81174E+01
rms(prec ) = 0.84349E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.57316387
-Hartree energ DENC = -75937.98923882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.60048054
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01220622
eigenvalues EBANDS = -7120.22557901
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.96905079 eV
energy without entropy = -955.98125701 energy(sigma->0) = -955.97311953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081213E+03 (-0.4715946E+02)
number of electron 559.9999759 magnetization
augmentation part 42.2385838 magnetization
Broyden mixing:
rms(total) = 0.37608E+01 rms(broyden)= 0.37585E+01
rms(prec ) = 0.37935E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.57316387
-Hartree energ DENC = -77243.47710585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.58890993
PAW double counting = 45897.36592124 -45500.73597816
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5766.89146782
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.84778999 eV
energy without entropy = -847.85938581 energy(sigma->0) = -847.85165527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4602615E+00 (-0.1438155E+01)
number of electron 559.9999761 magnetization
augmentation part 41.5613383 magnetization
Broyden mixing:
rms(total) = 0.14626E+01 rms(broyden)= 0.14624E+01
rms(prec ) = 0.14906E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
1.2791 1.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.57316387
-Hartree energ DENC = -77450.83014385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.69772227
PAW double counting = 65514.26505002 -65117.29982938
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5570.52225822
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.38752846 eV
energy without entropy = -847.39912430 energy(sigma->0) = -847.39139374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3315290E+00 (-0.9666704E-01)
number of electron 559.9999759 magnetization
augmentation part 41.7759303 magnetization
Broyden mixing:
rms(total) = 0.59222E+00 rms(broyden)= 0.59220E+00
rms(prec ) = 0.60942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5561
1.0858 1.0858 2.4967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.57316387
-Hartree energ DENC = -77547.74218502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.67309488
PAW double counting = 75565.79767283 -75168.88314722
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5477.20336565
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05599947 eV
energy without entropy = -847.06759530 energy(sigma->0) = -847.05986475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4164149E-01 (-0.4099174E-01)
number of electron 559.9999760 magnetization
augmentation part 41.7000427 magnetization
Broyden mixing:
rms(total) = 0.85456E-01 rms(broyden)= 0.85412E-01
rms(prec ) = 0.95812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
2.5243 1.0355 1.0355 1.3971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.57316387
-Hartree energ DENC = -77671.47363482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.57151697
PAW double counting = 83374.88189591 -82978.54399404
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5358.75207270
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01435798 eV
energy without entropy = -847.02595382 energy(sigma->0) = -847.01822326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.7008315E-02 (-0.6746449E-02)
number of electron 559.9999760 magnetization
augmentation part 41.6584118 magnetization
Broyden mixing:
rms(total) = 0.58846E-01 rms(broyden)= 0.58818E-01
rms(prec ) = 0.66929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3855
2.5583 1.6469 1.0215 1.0215 0.6792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.57316387
-Hartree energ DENC = -77694.68588343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13310225
PAW double counting = 82967.79049566 -82571.41829248
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5336.14271900
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02136630 eV
energy without entropy = -847.03296213 energy(sigma->0) = -847.02523158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.7842507E-04 (-0.6363486E-03)
number of electron 559.9999760 magnetization
augmentation part 41.6717460 magnetization
Broyden mixing:
rms(total) = 0.32802E-01 rms(broyden)= 0.32799E-01
rms(prec ) = 0.41550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4815
2.5007 2.2890 1.0318 1.0318 1.0179 1.0179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.57316387
-Hartree energ DENC = -77705.49224711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23712110
PAW double counting = 82750.30023840 -82353.84689429
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5325.52159351
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02144472 eV
energy without entropy = -847.03304056 energy(sigma->0) = -847.02531000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1615884E-02 (-0.6855023E-03)
number of electron 559.9999760 magnetization
augmentation part 41.6720128 magnetization
Broyden mixing:
rms(total) = 0.11478E-01 rms(broyden)= 0.11467E-01
rms(prec ) = 0.20393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5040
2.9492 2.5189 1.1476 1.1476 0.9145 0.9253 0.9253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.57316387
-Hartree energ DENC = -77722.73768956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38147909
PAW double counting = 82415.92535335 -82019.40487282
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5308.48926136
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02306061 eV
energy without entropy = -847.03465644 energy(sigma->0) = -847.02692588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3207567E-02 (-0.4128043E-03)
number of electron 559.9999760 magnetization
augmentation part 41.6772373 magnetization
Broyden mixing:
rms(total) = 0.13224E-01 rms(broyden)= 0.13218E-01
rms(prec ) = 0.17357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
3.1120 2.5395 1.1340 1.1340 1.1467 1.1467 0.8820 0.8820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.57316387
-Hartree energ DENC = -77734.90964414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44944188
PAW double counting = 82327.21719721 -81930.65150035
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5296.43369348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02626817 eV
energy without entropy = -847.03786401 energy(sigma->0) = -847.03013345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3727008E-02 (-0.2537483E-03)
number of electron 559.9999760 magnetization
augmentation part 41.6759236 magnetization
Broyden mixing:
rms(total) = 0.92088E-02 rms(broyden)= 0.92010E-02
rms(prec ) = 0.12132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5971
3.4901 2.4226 2.2625 1.1147 1.1147 0.9191 1.0315 1.0095 1.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.57316387
-Hartree energ DENC = -77742.14357579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47840937
PAW double counting = 82373.70692448 -81977.14200233
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5289.23168160
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02999518 eV
energy without entropy = -847.04159102 energy(sigma->0) = -847.03386046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4786204E-02 (-0.1118853E-03)
number of electron 559.9999760 magnetization
augmentation part 41.6746097 magnetization
Broyden mixing:
rms(total) = 0.34525E-02 rms(broyden)= 0.34466E-02
rms(prec ) = 0.52690E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7131
4.8290 2.7777 2.4853 1.0730 1.0730 1.0886 1.0886 0.8796 0.9182 0.9182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.57316387
-Hartree energ DENC = -77750.88820824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51006543
PAW double counting = 82471.80068297 -82075.24119503
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5280.51805722
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03478138 eV
energy without entropy = -847.04637722 energy(sigma->0) = -847.03864666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2203177E-02 (-0.4431916E-04)
number of electron 559.9999760 magnetization
augmentation part 41.6730359 magnetization
Broyden mixing:
rms(total) = 0.36016E-02 rms(broyden)= 0.36001E-02
rms(prec ) = 0.42513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7032
5.3069 2.8162 2.4708 1.0066 1.0066 1.0093 1.0093 1.1422 1.1422 0.8473
0.9776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.57316387
-Hartree energ DENC = -77755.11510249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51767433
PAW double counting = 82486.10565739 -82089.55121133
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.29593316
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03698456 eV
energy without entropy = -847.04858040 energy(sigma->0) = -847.04084984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.9833739E-03 (-0.1537596E-04)
number of electron 559.9999760 magnetization
augmentation part 41.6730868 magnetization
Broyden mixing:
rms(total) = 0.23186E-02 rms(broyden)= 0.23173E-02
rms(prec ) = 0.27980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7285
5.6414 2.8052 2.4633 1.3516 1.3516 1.2631 1.0444 1.0444 0.8938 0.8938
0.9945 0.9945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.57316387
-Hartree energ DENC = -77756.14330778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51353540
PAW double counting = 82470.83791056 -82074.28437311
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.26366371
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03796793 eV
energy without entropy = -847.04956377 energy(sigma->0) = -847.04183321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) :-0.7205940E-03 (-0.2781598E-05)
number of electron 559.9999760 magnetization
augmentation part 41.6733739 magnetization
Broyden mixing:
rms(total) = 0.12101E-02 rms(broyden)= 0.12098E-02
rms(prec ) = 0.15856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8675
6.9306 3.2058 2.5488 2.4185 0.9673 0.9673 1.1665 1.1665 0.8656 1.0252
1.0252 0.9950 0.9950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.57316387
-Hartree energ DENC = -77756.84097532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50993949
PAW double counting = 82460.09032659 -82063.53740297
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.56250702
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03868853 eV
energy without entropy = -847.05028437 energy(sigma->0) = -847.04255381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2598
total energy-change (2. order) :-0.5072581E-03 (-0.3313205E-05)
number of electron 559.9999760 magnetization
augmentation part 41.6737236 magnetization
Broyden mixing:
rms(total) = 0.69003E-03 rms(broyden)= 0.68946E-03
rms(prec ) = 0.84402E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8631
7.0617 3.3960 2.6248 2.4641 1.2670 1.2670 0.9906 0.9906 1.0319 1.0319
0.8844 0.8844 1.1028 1.0857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.57316387
-Hartree energ DENC = -77757.49591376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50685756
PAW double counting = 82454.02518147 -82057.47304512
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.90420663
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03919579 eV
energy without entropy = -847.05079163 energy(sigma->0) = -847.04306107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.1053326E-03 (-0.2982353E-05)
number of electron 559.9999760 magnetization
augmentation part 41.6735217 magnetization
Broyden mixing:
rms(total) = 0.62379E-03 rms(broyden)= 0.62272E-03
rms(prec ) = 0.69581E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8281
7.3748 3.5508 2.8001 2.4721 1.2549 1.2549 0.9889 0.9889 1.1353 1.1353
0.9420 0.8523 0.8523 0.9095 0.9095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.57316387
-Hartree energ DENC = -77757.63191242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50958453
PAW double counting = 82454.67913621 -82058.12678310
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.77125705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03930112 eV
energy without entropy = -847.05089696 energy(sigma->0) = -847.04316640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3135212E-04 (-0.3722408E-06)
number of electron 559.9999760 magnetization
augmentation part 41.6736568 magnetization
Broyden mixing:
rms(total) = 0.55949E-03 rms(broyden)= 0.55944E-03
rms(prec ) = 0.60326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8198
7.3673 3.7087 2.8151 2.4606 1.5174 1.2929 1.2929 1.0514 1.0514 0.8529
0.9030 0.9030 0.9644 0.9644 0.9860 0.9860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.57316387
-Hartree energ DENC = -77757.68371046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50925272
PAW double counting = 82453.96983388 -82057.41650121
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.72013810
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03933247 eV
energy without entropy = -847.05092831 energy(sigma->0) = -847.04319775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1758621E-04 (-0.1892515E-06)
number of electron 559.9999760 magnetization
augmentation part 41.6736631 magnetization
Broyden mixing:
rms(total) = 0.26820E-03 rms(broyden)= 0.26810E-03
rms(prec ) = 0.30112E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9100
7.8909 4.6624 2.9336 2.4925 2.1904 1.2616 1.2616 1.0617 1.0035 1.0035
1.0012 0.8742 0.8742 1.0072 1.0072 0.9723 0.9723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.57316387
-Hartree energ DENC = -77757.71839625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50993751
PAW double counting = 82455.80668409 -82059.25285771
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.68664840
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03935006 eV
energy without entropy = -847.05094590 energy(sigma->0) = -847.04321534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8245297E-05 (-0.1427363E-06)
number of electron 559.9999760 magnetization
augmentation part 41.6736631 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.57316387
-Hartree energ DENC = -77757.77814500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51058137
PAW double counting = 82456.53514860 -82059.98104843
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.62782555
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03935830 eV
energy without entropy = -847.05095414 energy(sigma->0) = -847.04322358
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.3062 2 -90.3003 3 -90.2620 4 -89.9503 5 -90.0591
6 -90.2192 7 -90.4452 8 -90.1793 9 -90.2406 10 -90.4047
11 -89.9212 12 -90.4367 13 -90.2063 14 -90.3873 15 -90.4594
16 -90.2802 17 -91.1690 18 -89.9667 19 -90.3983 20 -90.1903
21 -90.4581 22 -90.2438 23 -90.1708 24 -90.5900 25 -89.9443
26 -90.5892 27 -90.1839 28 -91.1919 29 -90.7559 30 -90.6431
31 -90.5264 32 -75.4353 33 -76.3093 34 -76.1507 35 -76.0236
36 -76.4508 37 -76.1223 38 -76.1423 39 -76.0094 40 -76.0593
41 -76.2439 42 -76.0670 43 -75.7228 44 -76.1969 45 -76.3094
46 -76.1949 47 -76.7185 48 -75.4653 49 -75.9642 50 -76.1016
51 -76.2516 52 -76.4158 53 -76.2148 54 -76.1588 55 -76.2610
56 -76.0464 57 -76.3686 58 -76.0461 59 -76.3923 60 -76.1184
61 -76.0704 62 -76.4537 63 -75.4677 64 -76.5207 65 -76.1322
66 -76.9223 67 -76.5060 68 -76.4314 69 -76.1153 70 -76.5744
71 -76.0691 72 -76.3626 73 -76.0543 74 -76.5401 75 -76.2738
76 -76.7631 77 -76.2919 78 -76.3940 79 -75.4951 80 -76.1140
81 -76.0866 82 -76.4907 83 -76.4879 84 -76.2476 85 -76.1585
86 -76.9300 87 -76.0442 88 -76.5281 89 -76.0361 90 -76.4894
91 -76.1785 92 -76.2067 93 -76.1895 94 -76.5221 95 -76.5011
96 -76.5950 97 -76.2415 98 -76.3988 99 -76.1783 100 -76.1165
101 -74.7437 102 -38.9230 103 -40.6600 104 -38.9591 105 -40.6090
106 -38.9409 107 -40.7116 108 -38.9706 109 -40.6905 110 -40.4997
111 -40.3185 112 -40.5166 113 -40.2936 114 -40.2363 115 -40.2228
116 -38.4235 117 -39.0517
E-fermi : -1.2603 XC(G=0): -6.1539 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.8596 2.00000
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202 -4.3777 2.00000
203 -4.3516 2.00000
204 -4.3332 2.00000
205 -4.3195 2.00000
206 -4.2885 2.00000
207 -4.2791 2.00000
208 -4.2527 2.00000
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210 -4.2160 2.00000
211 -4.1840 2.00000
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215 -4.0888 2.00000
216 -4.0516 2.00000
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232 -3.6950 2.00000
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247 -3.3430 2.00000
248 -3.3137 2.00000
249 -3.2942 2.00000
250 -3.2790 2.00000
251 -3.2433 2.00000
252 -3.2193 2.00000
253 -3.1997 2.00000
254 -3.1800 2.00000
255 -3.1513 2.00000
256 -3.1336 2.00000
257 -3.1123 2.00000
258 -3.1016 2.00000
259 -3.0790 2.00000
260 -3.0679 2.00000
261 -3.0537 2.00000
262 -3.0244 2.00000
263 -3.0200 2.00000
264 -3.0064 2.00000
265 -2.9931 2.00000
266 -2.9685 2.00000
267 -2.9538 2.00000
268 -2.8940 2.00000
269 -2.8702 2.00000
270 -2.8424 2.00000
271 -2.8110 2.00000
272 -2.7679 2.00000
273 -2.7276 2.00000
274 -2.6928 2.00000
275 -2.6583 2.00000
276 -2.5589 2.00000
277 -2.5002 2.00000
278 -2.4725 2.00000
279 -2.4225 2.00000
280 -1.4286 1.99997
281 2.5585 -0.00000
282 3.1376 -0.00000
283 3.6232 -0.00000
284 3.9752 -0.00000
285 4.3856 0.00000
286 4.4641 0.00000
287 4.4943 0.00000
288 4.5872 0.00000
289 4.6055 0.00000
290 4.7792 0.00000
291 4.8452 0.00000
292 5.0484 0.00000
293 5.1636 0.00000
294 5.1962 0.00000
295 5.2373 0.00000
296 5.2909 0.00000
297 5.3591 0.00000
298 5.3686 0.00000
299 5.4209 0.00000
300 5.4813 0.00000
301 5.5781 0.00000
302 5.6374 0.00000
303 5.7130 0.00000
304 5.7255 0.00000
305 5.8582 0.00000
306 5.9050 0.00000
307 5.9720 0.00000
308 6.0278 0.00000
309 6.0611 0.00000
310 6.1103 0.00000
311 6.1872 0.00000
312 6.2214 0.00000
313 6.2493 0.00000
314 6.2779 0.00000
315 6.3242 0.00000
316 6.3420 0.00000
317 6.3757 0.00000
318 6.4044 0.00000
319 6.4366 0.00000
320 6.5017 0.00000
321 6.5262 0.00000
322 6.5476 0.00000
323 6.5810 0.00000
324 6.5821 0.00000
325 6.6377 0.00000
326 6.6505 0.00000
327 6.6620 0.00000
328 6.7478 0.00000
329 6.7618 0.00000
330 6.7948 0.00000
331 6.8243 0.00000
332 6.8306 0.00000
333 6.8528 0.00000
334 6.8738 0.00000
335 6.9010 0.00000
336 6.9209 0.00000
337 6.9801 0.00000
338 7.0058 0.00000
339 7.0630 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9505 2.00000
3 -21.8023 2.00000
4 -21.6937 2.00000
5 -21.6426 2.00000
6 -21.5875 2.00000
7 -21.5474 2.00000
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11 -21.3586 2.00000
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15 -21.2597 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.210 26.806 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.806 37.412 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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-0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57507.29668 57450.48678-69128.39881 -94.16407 412.41413 -142.54185
Hartree 67440.31843 67155.99099-56838.42528 -0.77506 448.53730 -102.20582
E(xc) -2610.72849 -2609.19055 -2610.68852 0.57061 -0.17679 -0.25830
Local ************************118066.19397 96.99989 -880.90455 219.34209
n-local -798.74574 -795.36409 -782.27213 -11.52184 -4.42751 -0.14013
augment 335.37163 332.27464 329.63664 1.16129 1.64056 1.62528
Kinetic 10529.04478 10479.20061 10437.28512 15.94978 25.04783 21.75190
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.3571543 -25.2977795 -43.0717993 8.2206048 2.1309802 -2.4268387
in kB -13.9418285 -18.2205141 -31.0221032 5.9208218 1.5348206 -1.7479103
external PRESSURE = -21.0614819 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.489E+01 0.111E+02 0.734E+02 -.444E+01 -.102E+02 -.733E+02 -.445E+00 -.737E+00 -.478E-01 -.194E-04 -.109E-03 -.274E-03
0.229E+01 0.781E+01 0.231E+03 -.245E+01 -.761E+01 -.231E+03 0.772E-01 -.258E+00 -.310E+00 -.123E-04 -.489E-04 0.168E-03
0.432E+02 0.566E+02 -.459E+03 -.434E+02 -.576E+02 0.459E+03 0.869E-01 0.934E+00 0.151E+00 0.111E-04 -.303E-03 0.369E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.103E-03 -.993E-04 0.210E-03
0.190E+02 0.681E+00 -.771E+02 -.162E+02 0.740E+00 0.777E+02 -.297E+01 -.901E+00 -.122E+01 -.105E-03 -.749E-04 -.495E-03
0.813E+01 0.291E+00 0.375E+03 -.795E+01 -.109E+00 -.375E+03 -.188E+00 -.170E+00 0.289E+00 -.737E-04 -.465E-04 0.409E-03
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-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.135E-04 -.857E-04 0.505E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.988E-05 0.193E-04 0.447E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.528E-05 0.588E-04 -.436E-04
-.348E+02 0.380E+02 -.271E+02 0.407E+02 -.409E+02 0.227E+02 -.583E+01 0.289E+01 0.435E+01 -.195E-04 -.454E-04 0.227E-04
0.460E+02 0.541E+02 -.966E+02 -.518E+02 -.587E+02 0.933E+02 0.582E+01 0.460E+01 0.335E+01 -.201E-04 -.118E-03 0.580E-04
0.475E+02 -.761E+02 -.145E+03 -.525E+02 0.827E+02 0.145E+03 0.499E+01 -.661E+01 0.532E+00 -.103E-03 0.105E-04 0.135E-03
-.262E+02 0.752E+02 -.163E+03 0.289E+02 -.830E+02 0.164E+03 -.260E+01 0.773E+01 -.557E+00 0.576E-04 -.780E-04 0.264E-03
0.285E+02 -.254E+01 -.205E+03 -.320E+02 0.469E-01 0.212E+03 0.356E+01 0.253E+01 -.695E+01 0.140E-04 0.525E-04 0.362E-03
-.848E+02 0.582E+01 -.164E+03 0.911E+02 -.630E+01 0.166E+03 -.731E+01 0.517E+00 -.245E+01 -.689E-04 0.717E-04 0.112E-03
-.536E+02 0.232E+02 -.125E+03 0.591E+02 -.263E+02 0.125E+03 -.654E+01 0.361E+01 -.114E+01 -.175E-03 0.892E-04 0.810E-04
0.385E+02 -.244E+02 -.523E+02 -.406E+02 0.246E+02 0.433E+02 0.242E+01 -.418E+00 0.838E+01 -.430E-04 0.547E-04 0.283E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.207E+02 0.966E+02 -.476E-12 -.210E-12 -.128E-12 0.140E+03 0.208E+02 -.966E+02 -.789E-03 0.719E-03 0.259E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.005967 0.077515 0.073971
3.65212 1.18156 7.18930 -0.084921 -0.052968 -0.082952
2.94973 0.85515 14.25935 -0.048809 -0.004791 -0.000713
0.98910 3.84707 3.50002 -0.007075 -0.018310 -0.035053
0.92085 3.69558 10.83033 -0.114451 0.519761 -0.626703
3.43530 3.58730 5.34971 -0.010784 0.012003 -0.086078
3.37033 3.35440 12.55738 0.039749 -0.036465 -0.050186
1.26609 6.12413 8.94221 -0.115793 -0.246268 0.231645
3.70954 6.05660 7.17783 -0.030658 0.002173 0.033895
3.20619 5.73953 14.47152 0.043831 0.019223 0.007616
1.11662 8.70475 3.42756 0.000584 -0.008509 -0.042983
0.87078 8.50959 10.85368 0.300222 -0.164414 -0.094770
3.51474 8.46827 5.34655 -0.019954 -0.030877 -0.095378
3.38082 8.17340 12.63069 0.030328 -0.039951 -0.006328
6.09869 1.66134 9.05363 0.038414 -0.037767 -0.230884
8.48284 0.93746 7.21389 0.069899 -0.035437 -0.115192
7.93793 1.17819 14.44981 0.021993 0.022341 0.010743
5.82459 3.56938 3.47336 0.044587 -0.008607 -0.015883
5.85726 4.11193 10.79327 -0.249110 0.848963 -0.179759
8.26296 3.36034 5.36980 0.009130 0.066837 -0.089941
8.18542 3.43273 12.55428 0.002440 0.004334 -0.014477
6.17059 6.58832 9.01652 -0.058168 -0.081995 0.103059
8.54518 5.86533 7.14066 0.071471 0.014374 0.012688
7.96058 6.38120 15.22610 -0.004471 -0.056654 0.041806
5.89578 8.44666 3.45139 0.049839 -0.008226 0.001108
5.76001 8.98597 10.84576 0.397626 -0.645926 0.548890
8.36136 8.25931 5.29831 0.011078 0.004188 -0.108996
8.21261 8.32900 12.75509 0.014043 0.009851 0.003730
9.40258 3.75634 15.25842 -0.045066 0.016090 0.023473
5.29608 2.11277 15.17738 0.032819 0.024197 0.016795
5.46919 5.03025 16.24369 1.926818 -0.637219 1.235026
0.70693 0.14143 2.41478 -0.016623 -0.015444 0.022888
0.80354 0.27316 10.26625 -0.110596 -0.000760 -0.051021
2.94701 2.33916 6.28181 0.005492 0.007319 0.037053
2.89762 1.81114 12.92947 0.006537 -0.024489 -0.013059
1.51405 2.61122 2.51433 0.000845 0.037738 0.012021
1.53129 2.68814 9.71572 -0.024083 -0.172169 -0.065237
4.08418 4.76374 6.26957 0.020913 -0.067932 -0.005120
3.50884 4.24291 13.92678 0.025326 0.101170 0.153248
4.54227 3.00340 4.30632 0.032327 -0.020409 0.012367
4.37915 3.64663 11.25426 -0.520489 -0.683698 1.170640
2.17960 4.23687 4.54798 -0.037451 0.020033 0.021350
1.95012 3.96925 12.01710 0.032647 0.001020 0.029227
2.61443 0.67776 8.34077 0.029009 -0.005769 -0.013552
1.48536 0.65847 14.94596 -0.006790 -0.002543 -0.014331
0.14594 1.40314 7.86828 -0.036151 0.027102 -0.023504
8.74796 2.22732 15.43097 -0.003919 0.001085 -0.016472
0.50429 5.06347 2.56386 -0.008425 -0.017206 0.023778
0.70026 5.12930 10.09721 -0.298840 0.187231 -0.504494
3.01379 7.22496 6.27768 -0.012883 0.050306 -0.006718
3.70011 6.70142 13.23431 0.040610 -0.034582 0.239899
1.62502 7.42434 2.49227 0.003797 0.006392 0.024145
1.41301 7.57706 9.64875 -0.030586 0.139598 0.048615
4.11910 9.66193 6.27926 0.020948 -0.023755 0.026427
3.68414 9.21003 13.84621 0.009122 0.000840 0.003826
4.65353 7.88023 4.34164 0.015183 0.004164 0.032599
4.29534 8.47306 11.32413 0.131128 -0.034891 -0.015509
2.28489 9.10392 4.49575 -0.011507 0.025421 0.035559
1.83269 8.39900 12.16767 0.032294 -0.017536 0.028385
2.70938 5.61923 8.39061 0.069227 0.020715 -0.070162
0.28934 6.25201 7.65414 -0.014670 0.067328 -0.080238
8.92434 5.19737 15.92590 0.043831 0.003403 0.019772
5.44646 9.61874 2.44216 0.012200 -0.011458 0.014804
5.61774 0.77526 10.33697 0.064259 -0.056607 0.257775
7.97477 1.89250 6.00260 -0.026056 0.023926 0.041522
7.65870 1.95427 13.03060 0.002721 -0.005169 -0.005459
6.34807 2.30089 2.53032 -0.009651 0.026583 0.007925
6.42912 3.15709 9.60395 0.083199 -0.053851 0.199048
8.57548 4.32833 6.63677 -0.010527 -0.086849 -0.031616
9.02340 4.15464 13.72191 0.034759 0.012118 -0.001205
9.51132 3.20221 4.34874 0.052563 -0.032192 0.004378
9.23204 3.17467 11.40587 1.080969 -0.335221 -1.731921
6.98899 3.94268 4.55149 -0.044620 0.013182 0.015326
6.89110 4.23592 12.04891 0.022738 0.002246 -0.006260
7.40348 0.94330 8.42361 -0.099014 0.025230 0.085842
6.50651 0.96958 15.23866 0.009652 -0.072065 -0.027205
4.96210 1.80524 7.91040 0.076898 0.017817 0.095564
3.83384 1.49006 15.49672 -0.072873 -0.070607 -0.028375
5.40975 4.75821 2.47045 -0.008217 -0.001776 -0.007851
5.73783 5.63544 10.25661 -0.193141 0.058522 -0.327785
8.05979 6.77225 5.88408 -0.032374 0.040515 0.008470
8.20852 6.98569 13.70157 0.070907 0.030916 -0.043642
6.38818 7.16377 2.51243 0.008882 0.017657 0.014164
6.32809 8.08806 9.62085 -0.019811 0.127316 -0.046793
8.67768 9.19784 6.59030 0.012352 -0.022131 0.022022
8.64452 9.52460 13.90932 0.007271 0.009115 -0.013434
9.60864 8.12604 4.27782 0.060777 -0.026729 0.023727
9.13650 8.06737 11.37972 -0.704449 0.435083 1.646082
7.09137 8.85605 4.48321 -0.051062 0.036754 0.003196
6.76602 8.82004 12.15859 0.007535 -0.002400 -0.001407
7.57319 6.05444 8.42243 -0.024806 -0.005026 -0.000707
6.50204 5.67086 15.15155 -0.184311 -0.065859 -0.204627
5.07830 6.63346 7.82361 0.011517 0.022446 -0.042161
4.07089 5.73798 15.91329 -1.246673 0.380911 -0.505087
5.56240 3.37601 16.15019 -0.124281 0.359052 -0.150204
5.25095 2.54708 13.58146 -0.030716 -0.023933 -0.071276
8.05752 7.56297 16.35330 0.030682 0.027694 0.000796
1.17812 3.57918 15.80251 0.033494 0.006622 -0.010294
1.67409 6.25097 14.76416 0.414501 -0.112337 0.259093
5.96791 5.33623 17.81784 -0.004985 0.125188 -0.440846
3.49687 6.79141 18.69881 0.686713 -0.244113 1.442123
1.01464 1.08523 2.51103 0.002923 -0.016219 -0.013580
1.95568 2.89529 1.69761 0.007188 -0.015510 -0.005302
0.94436 5.95778 2.56480 0.010494 0.012020 -0.011766
2.05618 7.67303 1.65822 -0.000305 -0.015847 0.001460
5.78160 0.81113 2.52924 0.002363 -0.014920 -0.027793
6.72430 2.56641 1.67514 0.000372 -0.012107 0.003403
5.78424 5.68039 2.53562 0.013057 0.019569 -0.010607
6.77779 7.41649 1.65929 0.004313 -0.018286 0.005015
5.99396 2.17412 13.05623 0.022580 0.001388 -0.038090
0.80056 0.10628 14.51990 -0.008371 0.008291 0.005744
7.46387 8.32648 16.26011 0.010068 0.004664 0.023816
1.46844 2.64621 15.85497 0.011373 -0.010566 0.010970
1.27287 5.93510 15.59656 -0.000614 0.037350 -0.033547
6.91558 5.25818 18.09943 -0.977449 0.039273 -0.563397
4.36376 6.30559 18.80907 -0.979501 0.528313 -0.654365
3.25980 6.81965 17.77078 0.276682 -0.225127 -0.666214
-----------------------------------------------------------------------------------
total drift: 0.080914 0.027455 -0.007970
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0393583029 eV
energy without entropy= -847.0509541414 energy(sigma->0) = -847.04322358
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.984 0.500 2.115
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.472 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.953 0.476 2.049
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.622 0.984 0.515 2.121
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.558 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.946 0.472 2.037
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.438 1.938
29 0.623 0.959 0.478 2.061
30 0.628 0.977 0.494 2.100
31 0.620 0.958 0.483 2.062
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.977 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.986 0.006 4.226
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.233 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.953 0.006 4.199
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.240 2.956 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.221
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.238 2.990 0.006 4.235
93 1.231 3.007 0.005 4.242
94 1.238 2.976 0.006 4.220
95 1.234 2.982 0.005 4.221
96 1.244 2.986 0.010 4.240
97 1.244 2.955 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.246 2.950 0.011 4.207
100 1.235 2.945 0.009 4.188
101 1.244 2.939 0.014 4.198
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.145 0.005 0.000 0.150
116 0.147 0.005 0.000 0.152
117 0.161 0.006 0.000 0.167
--------------------------------------------------
tot 108.11 239.28 16.11 363.50
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 949.425
User time (sec): 755.482
System time (sec): 193.943
Elapsed time (sec): 951.512
Maximum memory used (kb): 941292.
Average memory used (kb): N/A
Minor page faults: 300166
Major page faults: 0
Voluntary context switches: 21768